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angle_common.pdb@ 987145

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Last change on this file since 987145 was 16c6f7, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: Recreated fragmentation results and homology containers for all associated fragmentation and potential tests.

TESTS: added way how to create .dat files for all fitting regression tests.
TESTFIX: Removed again all XFAILs from tests parsing fragmentation results or homologies.
TESTFIX: needed to slightly modify fitted potential values and charges.

Property mode set to 100644

File size: 6.0 KB

Rev	Line
[16c6f7]	1	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
	2	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	3	ATOM 2 H01 0non 01 10.609 10.000 9.657 0.00 0.00 H 0
	4	ATOM 3 H02 0non 01 9.391 10.000 9.657 0.00 0.00 H 0
	5	CONECT 1 2 3
	6	CONECT 2 1
	7	CONECT 3 1
	8	END
	9	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
	10	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	11	ATOM 2 H01 0non 01 10.640 10.000 9.684 0.00 0.00 H 0
	12	ATOM 3 H02 0non 01 9.360 10.000 9.684 0.00 0.00 H 0
	13	CONECT 1 2 3
	14	CONECT 2 1
	15	CONECT 3 1
	16	END
	17	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
	18	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	19	ATOM 2 H01 0non 01 10.670 10.000 9.713 0.00 0.00 H 0
	20	ATOM 3 H02 0non 01 9.330 10.000 9.713 0.00 0.00 H 0
	21	CONECT 1 2 3
	22	CONECT 2 1
	23	CONECT 3 1
	24	END
	25	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
	26	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	27	ATOM 2 H01 0non 01 10.699 10.000 9.743 0.00 0.00 H 0
	28	ATOM 3 H02 0non 01 9.301 10.000 9.743 0.00 0.00 H 0
	29	CONECT 1 2 3
	30	CONECT 2 1
	31	CONECT 3 1
	32	END
	33	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
	34	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	35	ATOM 2 H01 0non 01 10.726 10.000 9.774 0.00 0.00 H 0
	36	ATOM 3 H02 0non 01 9.274 10.000 9.774 0.00 0.00 H 0
	37	CONECT 1 2 3
	38	CONECT 2 1
	39	CONECT 3 1
	40	END
	41	REMARK created by molecuilder on Fri Oct 21 00:47:52 2016, time step 0
	42	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	43	ATOM 2 H01 0non 01 10.752 10.000 9.806 0.00 0.00 H 0
	44	ATOM 3 H02 0non 01 9.248 10.000 9.806 0.00 0.00 H 0
	45	CONECT 1 2 3
	46	CONECT 2 1
	47	CONECT 3 1
	48	END
	49	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
	50	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	51	ATOM 2 H01 0non 01 10.776 10.000 9.839 0.00 0.00 H 0
	52	ATOM 3 H02 0non 01 9.224 10.000 9.839 0.00 0.00 H 0
	53	CONECT 1 2 3
	54	CONECT 2 1
	55	CONECT 3 1
	56	END
	57	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
	58	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	59	ATOM 2 H01 0non 01 10.799 10.000 9.874 0.00 0.00 H 0
	60	ATOM 3 H02 0non 01 9.201 10.000 9.874 0.00 0.00 H 0
	61	CONECT 1 2 3
	62	CONECT 2 1
	63	CONECT 3 1
	64	END
	65	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
	66	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	67	ATOM 2 H01 0non 01 10.821 10.000 9.909 0.00 0.00 H 0
	68	ATOM 3 H02 0non 01 9.179 10.000 9.909 0.00 0.00 H 0
	69	CONECT 1 2 3
	70	CONECT 2 1
	71	CONECT 3 1
	72	END
	73	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
	74	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	75	ATOM 2 H01 0non 01 10.841 10.000 9.945 0.00 0.00 H 0
	76	ATOM 3 H02 0non 01 9.159 10.000 9.945 0.00 0.00 H 0
	77	CONECT 1 2 3
	78	CONECT 2 1
	79	CONECT 3 1
	80	END
	81	REMARK created by molecuilder on Fri Oct 21 00:47:53 2016, time step 0
	82	ATOM 1 O01 0non 01 10.000 10.000 10.383 0.00 0.00 O 0
	83	ATOM 2 H01 0non 01 10.859 10.000 9.983 0.00 0.00 H 0
	84	ATOM 3 H02 0non 01 9.141 10.000 9.983 0.00 0.00 H 0
	85	CONECT 1 2 3
	86	CONECT 2 1
	87	CONECT 3 1
	88	END

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